3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline

C21H19Cl2FN2 — CID 18334248

IUPAC3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline
SMILESCC(NC(c1ccc(F)cc1)c1cccc(N)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2FN2/c1-13(16-9-17(22)12-18(23)10-16)26-21(14-5-7-19(24)8-6-14)15-3-2-4-20(25)11-15/h2-13,21,26H,25H2,1H3
InChIKeyRREXVRSVNPYHJR-UHFFFAOYSA-N
MW389.30 g/mol
LogP6.15
Rot. Bonds5

About 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline

3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline (PubChem CID 18334248) has the molecular formula C21H19Cl2FN2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline
PubChem CID18334248
Molecular FormulaC21H19Cl2FN2
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline
SMILESCC(NC(c1ccc(F)cc1)c1cccc(N)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2FN2/c1-13(16-9-17(22)12-18(23)10-16)26-21(14-5-7-19(24)8-6-14)15-3-2-4-20(25)11-15/h2-13,21,26H,25H2,1H3
InChIKeyRREXVRSVNPYHJR-UHFFFAOYSA-N
XLogP6.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline?
The IUPAC name of 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline (CID 18334248) is 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline is CC(NC(c1ccc(F)cc1)c1cccc(N)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline?
The InChIKey is RREXVRSVNPYHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2/c1-13(16-9-17(22)12-18(23)10-16)26-21(14-5-7-19(24)8-6-14)15-3-2-4-20(25)11-15/h2-13,21,26H,25H2,1H3.
What are the key properties of 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline?
3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline has a molecular weight of 389.30 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,5-dichlorophenyl)ethylamino]-(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 18334248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).